Isosafrole
PubChem CID: 637796
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| Compound Synonyms | ISOSAFROLE, Izosafrol, beta-Isosafrole, 120-58-1, Isosafrol, (E)-Isosafrole, RCRA waste number U141, trans-Isosafrole, 5-(1-Propenyl)-1,3-benzodioxole, 4-Propenyl-1,2-methylenedioxybenzene, 1,3-Benzodioxole, 5-(1-propenyl)-, 4-Propenylcatechol methylene ether, Isosafrole (TGMX), NSC 4884, 5-[(E)-prop-1-enyl]-1,3-benzodioxole, 6-(1-Propenyl)-1,3-benzodioxole, CCRIS 353, 1,2-Methylenedioxy-4-propenylbenzene, Benzene, 1,2-(methylenedioxy)-4-propenyl-, 4043-71-4, 3,4-(Methylenedioxy)-1-propenylbenzene, HSDB 2862, EINECS 204-410-2, .beta.-Isosafrole, 1,3-Benzodioxole, 5-(1-propenyl)-, (E)-, 3,4-Methylenedioxy-1-propenyl benzene, BRN 0082640, Benzene, 1,2-(methylenedioxy)-4-propenyl-, (E)-, 5-[(E)-prop-1-enyl]benzo[1,3]dioxole, AI3-02068, trans-1,2-(Methylenedioxy)-4-propenylbenzene, DTXCID00767, 1,3-Benzodioxole, 5-(1-propen-1-yl)-, MLS001055464, 94BY31ALL6, CHEBI:6054, DTXSID2020767, 5-[(1E)-prop-1-en-1-yl]-1,3-benzodioxole, 5-19-01-00552 (Beilstein Handbook Reference), W6337429LF, 5-Prop-1-enyl-1,3-benzodioxole, SMR001227197, ISOSAFROLE (IARC), ISOSAFROLE [IARC], 1,2-(Methylenedioxy)-4-propenylbenzene, 5-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole, CAS-120-58-1, 5-((E)-prop-1-enyl)-1,3-benzodioxole, 5-((1E)-prop-1-en-1-yl)-2H-1,3-benzodioxole, RCRA waste no. U141, UNII-94BY31ALL6, NSC-4884, UNII-W6337429LF, 5-(1-Propen-1-yl)-1,3-benzodioxole, 5-((1E)-1-propenyl)-1,3-benzodioxole, ISOSAFROLE [MI], Spectrum5_000388, ISOSAFROLE [HSDB], ISOSAFROLE, TRANS-, 1,3-Benzodioxole, 5-(1E)-1-propen-1-yl-, BSPBio_002813, SPECTRUM300533, 5(1Propenyl)1,3benzodioxole, 6(1Propenyl)1,3benzodioxole, SCHEMBL266169, ISOSAFROLE (PROHIBITED), CHEMBL487603, cid_637796, 1,3Benzodioxole, 5(1propenyl), 4Propenylcatechol methylene ether, BDBM74206, 1,2Methylenedioxy4propenylbenzene, 4Propenyl1,2methylenedioxybenzene, 3,4Methylenedioxy1propenyl benzene, DTXSID201316597, HMS1373B16, ISOSAFROLE TRANS-FORM [MI], 3,4(Methylenedioxy)1propenylbenzene, 3,4-(Methylenedioxy)propenylbenzene, Tox21_201783, Tox21_302946, 5-trans-propenyl-benzo-1,3-dioxole, BBL027540, CCG-38570, STK801280, AKOS001684145, ISOSAFROLE (PROHIBITED) [FHFI], SDCCGMLS-0066561.P001, 4-PROPENYLCATECHOLMETHYLENE ETHER, NCGC00090700-01, NCGC00090700-02, NCGC00090700-03, NCGC00090700-04, NCGC00090700-05, NCGC00090700-06, NCGC00256538-01, NCGC00259332-01, 1,3-BENZODIOXOLE,5-(1-PROPENYL)-, 3,4-METHYLENEDIOXY-1-PROPENYLBENZENE, 5-(PROPEN-1-YL)-1,3-BENZODIOXOLE, 5-[(1E)-1-Propenyl]-1,3-benzodioxole #, BENZENE,1,2-(METHYLENEDIOXY)-4-PROPENYL, SR-05000002391, Q1088741, SR-05000002391-1, BRD-K44005821-001-07-4, InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C/C=C/cccccc6)OCO5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 177.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q13315, P08684, Q9UIF8, P10275, Q03181, Q96RI1, Q16236, P51449, P11308, Q9NUW8, Q9Y6L6, Q9NPD5 |
| Iupac Name | 5-[(E)-prop-1-enyl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT524, NPT109 |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHVOLFRBFDOUSH-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.165 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.629 |
| Synonyms | iso-safrole, isosafrol, isosafrole, isosafrolet |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C, c1cOCO1 |
| Compound Name | Isosafrole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4490656 |
| Inchi | InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+ |
| Smiles | C/C=C/C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1212738 - 7. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699197 - 8. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643687 - 9. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m - 10. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all